Influence of hydrogen functionalization on thermal conductivity of graphene: Nonequilibrium molecular dynamics simulations

Abstract

The influence of hydrogen coverage on the thermal conductivity of typical armchair hydrogen functionalized graphene is investigated using a nonequilibrium molecular dynamics simulation. We also study the effects of easy-rotation of unsupported sp3 bonds. We find that the system exhibits a rapid drop in thermal conductivity with hydrogen coverage, where hydrogen coverage down to as little as 2.5% of the graphene carbon atoms reduces the thermal conductivity by about 40%. The simulation results indicate that the effect is due to a reduction in the phonon mean free path.

Networked nanoconstrictions: An effective route to tuning the thermal transport properties of graphene

“…Researchers have increasingly focused on the available methods, including physical and chemical means [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28]. And the most popular one to tune the thermal properties of graphene, or nearly any material, would be point defects engineering, such as vacancies or impurity doping.…”

“…Chemical functionalization [16][17][18][19][20] is another popular method to suppress the thermal conductivity, it roughly includes covalent and non-covalent M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPT 4 types, but may be countless if classified by modified atoms, atomic groups, or substrate. Graphene oxide is a low-cost and easy-to-get derivative during the mass production of graphene [18], hydrogenated graphene has also attracted considerable interest especially after the bandgap opening was experimentally observed by periodic modulations of the graphene and hydrogenated graphene lattice, called nanoroads [17,19]. But for other complex functional groups or physisorption, the challenges of reliable production with desired thermal conductivity and enough robustness corresponding to stable configuration are obstacles to overcome [16].…”

Thermal Conductivity and Phonon Transport in Suspended Few-Layer Hexagonal Boron Nitride

“…24,25 Similarly, the presence of the polymer residue on the sample surfaces can lead to even stronger suppression. Such scenario has been suggested in our recent measurement of suspended bi-layer graphene.…”

Mechanical properties of hydrogen functionalized graphene allotropes

“…Hydrogen adsorption on GAs has been acknowledged as an efficient way to modify their properties, such as tunable band gap [14], ferromagnetism [15] and thermal conductivity [16,17].…”